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Photoinduced charge transfer assisted through external electric field and ternary hydrogen bonding strategies

Guo, Huijie ; Wang, Xinyue ; Shen, Cong ; Zhang, Meixia ; Pullerits, Tõnu LU and Song, Peng (2024) In Journal of Molecular Liquids 413.
Abstract

Understanding the mechanisms governing interfacial charge transfer in photoactive layer is crucial for optimizing photogenerated charge separation efficiency. In this study, the interfacial charge transfer process is regulated by applying external electric field (Fext) and ternary hydrogen bonding strategies. We observe significant changes in the excited state properties and charge transfer parameters at the interface under Fext conditions. This facilitates an in-depth exploration of the effects of Fext on the microscopic details of the interface at the molecular level. Implementing the ternary hydrogen bonding strategy significantly enhances the electron-attracting ability of fullerene. Comparative... (More)

Understanding the mechanisms governing interfacial charge transfer in photoactive layer is crucial for optimizing photogenerated charge separation efficiency. In this study, the interfacial charge transfer process is regulated by applying external electric field (Fext) and ternary hydrogen bonding strategies. We observe significant changes in the excited state properties and charge transfer parameters at the interface under Fext conditions. This facilitates an in-depth exploration of the effects of Fext on the microscopic details of the interface at the molecular level. Implementing the ternary hydrogen bonding strategy significantly enhances the electron-attracting ability of fullerene. Comparative analysis of the PTB7-Th:PC71BM and PTB7-Th:C7:PC71BM systems under Fext = 0, reveals that the ternary hydrogen bonding strategy increases the charge transfer pathway and significantly improves the intermolecular charge separation rate (KCS). Additionally, we evaluated the relationship between hydrogen bond strength and Fext, demonstrating that Fext significantly enhances the hydrogen bond strength between C7:PC71BM. These studies provide deeper insights into the role of Fext and ternary hydrogen bonding strategies in charge transfer process, providing a valuable theoretical framework for designing more efficient organic solar cells (OSCs).

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author
; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Charge transfer, External electric field, Photoactive layer, Ternary hydrogen bonding strategy
in
Journal of Molecular Liquids
volume
413
article number
125892
publisher
Elsevier
external identifiers
  • scopus:85203141066
ISSN
0167-7322
DOI
10.1016/j.molliq.2024.125892
language
English
LU publication?
yes
id
59b11997-605b-4b4c-9db6-e9d303fe9394
date added to LUP
2024-11-12 15:15:06
date last changed
2025-04-04 15:01:08
@article{59b11997-605b-4b4c-9db6-e9d303fe9394,
  abstract     = {{<p>Understanding the mechanisms governing interfacial charge transfer in photoactive layer is crucial for optimizing photogenerated charge separation efficiency. In this study, the interfacial charge transfer process is regulated by applying external electric field (F<sub>ext</sub>) and ternary hydrogen bonding strategies. We observe significant changes in the excited state properties and charge transfer parameters at the interface under F<sub>ext</sub> conditions. This facilitates an in-depth exploration of the effects of F<sub>ext</sub> on the microscopic details of the interface at the molecular level. Implementing the ternary hydrogen bonding strategy significantly enhances the electron-attracting ability of fullerene. Comparative analysis of the PTB7-Th:PC<sub>71</sub>BM and PTB7-Th:C7:PC<sub>71</sub>BM systems under F<sub>ext</sub> = 0, reveals that the ternary hydrogen bonding strategy increases the charge transfer pathway and significantly improves the intermolecular charge separation rate (K<sub>CS</sub>). Additionally, we evaluated the relationship between hydrogen bond strength and F<sub>ext</sub>, demonstrating that F<sub>ext</sub> significantly enhances the hydrogen bond strength between C7:PC<sub>71</sub>BM. These studies provide deeper insights into the role of F<sub>ext</sub> and ternary hydrogen bonding strategies in charge transfer process, providing a valuable theoretical framework for designing more efficient organic solar cells (OSCs).</p>}},
  author       = {{Guo, Huijie and Wang, Xinyue and Shen, Cong and Zhang, Meixia and Pullerits, Tõnu and Song, Peng}},
  issn         = {{0167-7322}},
  keywords     = {{Charge transfer; External electric field; Photoactive layer; Ternary hydrogen bonding strategy}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Journal of Molecular Liquids}},
  title        = {{Photoinduced charge transfer assisted through external electric field and ternary hydrogen bonding strategies}},
  url          = {{http://dx.doi.org/10.1016/j.molliq.2024.125892}},
  doi          = {{10.1016/j.molliq.2024.125892}},
  volume       = {{413}},
  year         = {{2024}},
}